Pyridinic-Type N-Doped Graphene on Cobalt Substrate as Efficient Electrocatalyst for Oxygen Reduction Reaction in Acidic Solution in Fuel Cell

Abstract

In this study, we use density functional theory to investigate the catalytic activity of graphene (G), single vacancy defective graphene (G_SV), quaternary N-doped graphene (NG_Q), and pyridinic N-doped graphene (NG_py, 3NG_py, and 4NG_py) on Co(0001) substrate for an oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). The results show pyridinic N-doped graphene on a Co support exhibited better performance than the NG_Q on a Co support and free-standing systems. According to the results, ORR intermediates (*OOH, *O, and *OH) become more stable due to the presence of a Co substrate. The single pyridinic (3NG_py) layer placed on Co(0001) is the most active site. The overpotential for Co/3NG_py is rather higher compared to pure Pt(111) catalyst (0.65 V). Therefore, pyridinic N-doped graphene with a cobalt support could be a promising strategy to enhance the ORR activity of N-doped graphene in PEMFCs.